2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[2-(4-methyltriazol-1-yl)ethyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide

C21H23F3N6O4 — CID 156517577

IUPAC2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[2-(4-methyltriazol-1-yl)ethyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
SMILESCc1cn(CCNC(=O)c2oc3c(c2C(F)(F)F)-c2nn(C[C@H]4COCCO4)cc2CC3)nn1
InChIInChI=1S/C21H23F3N6O4/c1-12-8-29(28-26-12)5-4-25-20(31)19-17(21(22,23)24)16-15(34-19)3-2-13-9-30(27-18(13)16)10-14-11-32-6-7-33-14/h8-9,14H,2-7,10-11H2,1H3,(H,25,31)/t14-/m0/s1
InChIKeyVLKZCXSNDFAUEP-AWEZNQCLSA-N
MW480.45 g/mol
LogP2.01
Rot. Bonds6

About 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[2-(4-methyltriazol-1-yl)ethyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide

2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[2-(4-methyltriazol-1-yl)ethyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide (PubChem CID 156517577) has the molecular formula C21H23F3N6O4 and a molecular weight of 480.45 g/mol. Its IUPAC name is 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[2-(4-methyltriazol-1-yl)ethyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[2-(4-methyltriazol-1-yl)ethyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
PubChem CID156517577
Molecular FormulaC21H23F3N6O4
Molecular Weight480.45 g/mol
Exact Mass480.17
IUPAC Name2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[2-(4-methyltriazol-1-yl)ethyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
SMILESCc1cn(CCNC(=O)c2oc3c(c2C(F)(F)F)-c2nn(C[C@H]4COCCO4)cc2CC3)nn1
InChIInChI=1S/C21H23F3N6O4/c1-12-8-29(28-26-12)5-4-25-20(31)19-17(21(22,23)24)16-15(34-19)3-2-13-9-30(27-18(13)16)10-14-11-32-6-7-33-14/h8-9,14H,2-7,10-11H2,1H3,(H,25,31)/t14-/m0/s1
InChIKeyVLKZCXSNDFAUEP-AWEZNQCLSA-N
XLogP2.01
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[2-(4-methyltriazol-1-yl)ethyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide?
The IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[2-(4-methyltriazol-1-yl)ethyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide (CID 156517577) is 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[2-(4-methyltriazol-1-yl)ethyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide.
What is the SMILES notation for 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[2-(4-methyltriazol-1-yl)ethyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide?
The canonical SMILES for 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[2-(4-methyltriazol-1-yl)ethyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide is Cc1cn(CCNC(=O)c2oc3c(c2C(F)(F)F)-c2nn(C[C@H]4COCCO4)cc2CC3)nn1.
What is the InChIKey of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[2-(4-methyltriazol-1-yl)ethyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide?
The InChIKey is VLKZCXSNDFAUEP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23F3N6O4/c1-12-8-29(28-26-12)5-4-25-20(31)19-17(21(22,23)24)16-15(34-19)3-2-13-9-30(27-18(13)16)10-14-11-32-6-7-33-14/h8-9,14H,2-7,10-11H2,1H3,(H,25,31)/t14-/m0/s1.
What are the key properties of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[2-(4-methyltriazol-1-yl)ethyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide?
2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[2-(4-methyltriazol-1-yl)ethyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide has a molecular weight of 480.45 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[2-(4-methyltriazol-1-yl)ethyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide is sourced from PubChem (CID 156517577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).